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Basic Information
Basic Information
Structure Compound Image
ID TCMI05709
Ingredient name 6-Hydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
Formula C18H16O4
PubChem CID 130350
InChIKey KFPBCTLQWWHERC-UHFFFAOYSA-N
IUPAC name 6-hydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
Canonical SMILES COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
Isomeric SMILES COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 296.3 Volume 308.284 Density 0.96
nHA 4 nHD 1 nRot 4
nRing 3 MaxRing 10 nHet 4
Eye Irritation 0.906 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 0 TPSA 59.67
logS -4.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 296.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.802
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.475 H-HT 0.3 DILI 0.843
AMES 0.727 Rat Oral Acute Toxicity 0.512 FDAMDD 0.811
Skin Sensitization 0.898 Carcinogencity 0.649 Eye Corrosion 0.005
Eye Irritation 0.906 Respiratory Toxicity 0.168 Bioconcentration Factors 2.164
IGC50 4.926 LC50FM LC50DM 6.293
NR-AR 0.079 NR-AR-LBD 0.04 NR-AhR 0.512
NR-Aromatase 0.866 NR-ER 0.894 NR-ER-LBD 0.901
NR-PPAR-gamma 0.016 SR-ARE 0.879 SR-ATAD5 0.748
SR-HSE 0.221 SR-MMP 0.929
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10981 Hyperlipoproteinemia Type IIa 1.0045792761e-03
TCMD17108 Obesity, Morbid 1.0045792761e-03
TCMD12017 Inflammatory abnormality of the eye 1.0131507866e-03
TCMD12258 Intestinal Cancer 1.0131507866e-03
TCMD19219 Posterior subcapsular cataract 1.0138591721e-02
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